(3S,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 720773
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(c2c(c(nc(n2)C)C)CC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C21H30N4O/c1-7-18-14(2)22-15(3)23-21(18)25-12-19(20(13-25)24(4)5)16-8-10-17(26-6)11-9-16/h8-11,19-20H,7,12-13H2,1-6H3/t19-,20+/m0/s1
• InChIKey: SVZQATOIBDECLZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.539919
• LogD (pH = 7.4): 2.2077856
• Log P: 3.9079697
• 摩尔折射率: 107.8828 cm^3
• 极化性: 40.69263 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.36
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5